(2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide

C21H21N3O2S2 — CID 27327652

IUPAC(2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3
InChIInChI=1S/C21H21N3O2S2/c1-3-12-22-18(25)13(2)27-21-23-19-17(15-10-7-11-16(15)28-19)20(26)24(21)14-8-5-4-6-9-14/h3-6,8-9,13H,1,7,10-12H2,2H3,(H,22,25)/t13-/m0/s1
InChIKeyBHHXTKBCCFTPCY-ZDUSSCGKSA-N
MW411.55 g/mol
LogP3.72
Rot. Bonds6

About (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide

(2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide (PubChem CID 27327652) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide
PubChem CID27327652
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name(2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3
InChIInChI=1S/C21H21N3O2S2/c1-3-12-22-18(25)13(2)27-21-23-19-17(15-10-7-11-16(15)28-19)20(26)24(21)14-8-5-4-6-9-14/h3-6,8-9,13H,1,7,10-12H2,2H3,(H,22,25)/t13-/m0/s1
InChIKeyBHHXTKBCCFTPCY-ZDUSSCGKSA-N
XLogP3.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide with MolForge

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Related Compounds

2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 55419191
(2S)-2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 26828539
(2S)-N-carbamoyl-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 2549384
methyl (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanoate
CID 8663143
(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7459596
2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2368600
2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile
CID 78280699
N-(ethylcarbamoyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 4520100
N-benzyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 4814149
2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16538650
10-(2-methylprop-2-enylsulfanyl)-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1212081
propan-2-yl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 8663133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide (CID 27327652) is (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide is C=CCNC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3.
What is the InChIKey of (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide?
The InChIKey is BHHXTKBCCFTPCY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-3-12-22-18(25)13(2)27-21-23-19-17(15-10-7-11-16(15)28-19)20(26)24(21)14-8-5-4-6-9-14/h3-6,8-9,13H,1,7,10-12H2,2H3,(H,22,25)/t13-/m0/s1.
What are the key properties of (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide?
(2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide has a molecular weight of 411.55 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 27327652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).