cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide

C22H25Cl5N4O2S — CID 100871272

IUPACcis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl
InChIInChI=1S/C22H25Cl5N4O2S/c1-21(2)13(7-15(23)24)17(21)18(33)28-19(22(25,26)27)29-20(34)30-8-11-6-12(10-30)14-4-3-5-16(32)31(14)9-11/h3-5,7,11-13,17,19H,6,8-10H2,1-2H3,(H,28,33)(H,29,34)/t11-,12-,13+,17-,19+/m1/s1
InChIKeyDRALDEYSNGRUOW-SDEJZKCQSA-N
MW586.80 g/mol
LogP4.55
Rot. Bonds4

About cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide

cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide (PubChem CID 100871272) has the molecular formula C22H25Cl5N4O2S and a molecular weight of 586.80 g/mol. Its IUPAC name is cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide
PubChem CID100871272
Molecular FormulaC22H25Cl5N4O2S
Molecular Weight586.80 g/mol
Exact Mass584.01
IUPAC Namecis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl
InChIInChI=1S/C22H25Cl5N4O2S/c1-21(2)13(7-15(23)24)17(21)18(33)28-19(22(25,26)27)29-20(34)30-8-11-6-12(10-30)14-4-3-5-16(32)31(14)9-11/h3-5,7,11-13,17,19H,6,8-10H2,1-2H3,(H,28,33)(H,29,34)/t11-,12-,13+,17-,19+/m1/s1
InChIKeyDRALDEYSNGRUOW-SDEJZKCQSA-N
XLogP4.55
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.80
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide
CID 1427674
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide
CID 98606528
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]cyclopropane-1-carboxamide
CID 5142122
2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide
CID 98543246
4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide
CID 6575271
2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide
CID 95370925
4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide
CID 3436528
N-hydroxy-4-[[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]carbamoyl]benzeneamine oxide
CID 163139675
2-(2-methylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide
CID 99977618
3-nitro-N-[2,2,2-trichloro-1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide
CID 154808626
(1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 154808315
N-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 3992645

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide (CID 100871272) is cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide is CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl.
What is the InChIKey of cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide?
The InChIKey is DRALDEYSNGRUOW-SDEJZKCQSA-N. The full InChI is InChI=1S/C22H25Cl5N4O2S/c1-21(2)13(7-15(23)24)17(21)18(33)28-19(22(25,26)27)29-20(34)30-8-11-6-12(10-30)14-4-3-5-16(32)31(14)9-11/h3-5,7,11-13,17,19H,6,8-10H2,1-2H3,(H,28,33)(H,29,34)/t11-,12-,13+,17-,19+/m1/s1.
What are the key properties of cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide?
cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide has a molecular weight of 586.80 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 100871272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).