2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide

C21H24N4O3S3 — CID 25474184

IUPAC2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide
SMILESCC(C)Cn1c(S[C@@H](C)C(=O)Nc2sccc2C(N)=O)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C21H24N4O3S3/c1-10(2)9-25-20(28)15-12-5-4-6-14(12)31-19(15)24-21(25)30-11(3)17(27)23-18-13(16(22)26)7-8-29-18/h7-8,10-11H,4-6,9H2,1-3H3,(H2,22,26)(H,23,27)/t11-/m0/s1
InChIKeyQMFRTPHXQIRFHY-NSHDSACASA-N
MW476.65 g/mol
LogP3.88
Rot. Bonds7

About 2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide

2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide (PubChem CID 25474184) has the molecular formula C21H24N4O3S3 and a molecular weight of 476.65 g/mol. Its IUPAC name is 2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide
PubChem CID25474184
Molecular FormulaC21H24N4O3S3
Molecular Weight476.65 g/mol
Exact Mass476.10
IUPAC Name2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide
SMILESCC(C)Cn1c(S[C@@H](C)C(=O)Nc2sccc2C(N)=O)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C21H24N4O3S3/c1-10(2)9-25-20(28)15-12-5-4-6-14(12)31-19(15)24-21(25)30-11(3)17(27)23-18-13(16(22)26)7-8-29-18/h7-8,10-11H,4-6,9H2,1-3H3,(H2,22,26)(H,23,27)/t11-/m0/s1
InChIKeyQMFRTPHXQIRFHY-NSHDSACASA-N
XLogP3.88
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylpropanamide
CID 27367028
(2S)-N-carbamoyl-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2639806
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 78279307
(2S)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2529941
N-carbamoyl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 5173349
(2S)-2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2547587
2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 4814147
(2S)-N-carbamoyl-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7817319
N-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 55419217
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 112785327
(2S)-N-(methylcarbamoyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 7876906
(2S)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7739034

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide (CID 25474184) is 2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide is CC(C)Cn1c(S[C@@H](C)C(=O)Nc2sccc2C(N)=O)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide?
The InChIKey is QMFRTPHXQIRFHY-NSHDSACASA-N. The full InChI is InChI=1S/C21H24N4O3S3/c1-10(2)9-25-20(28)15-12-5-4-6-14(12)31-19(15)24-21(25)30-11(3)17(27)23-18-13(16(22)26)7-8-29-18/h7-8,10-11H,4-6,9H2,1-3H3,(H2,22,26)(H,23,27)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide?
2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide has a molecular weight of 476.65 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25474184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).