2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide

C19H21N5O3S3 — CID 167759048

IUPAC2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1csc(CNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1
InChIInChI=1S/C19H21N5O3S3/c20-17(26)11-8-29-15(22-11)7-21-14(25)5-6-28-9-13-23-18(27)16-10-3-1-2-4-12(10)30-19(16)24-13/h8H,1-7,9H2,(H2,20,26)(H,21,25)(H,23,24,27)
InChIKeyJVQALZSPFKOAIQ-UHFFFAOYSA-N
MW463.61 g/mol
LogP2.36
Rot. Bonds8

About 2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide

2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 167759048) has the molecular formula C19H21N5O3S3 and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID167759048
Molecular FormulaC19H21N5O3S3
Molecular Weight463.61 g/mol
Exact Mass463.08
IUPAC Name2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1csc(CNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1
InChIInChI=1S/C19H21N5O3S3/c20-17(26)11-8-29-15(22-11)7-21-14(25)5-6-28-9-13-23-18(27)16-10-3-1-2-4-12(10)30-19(16)24-13/h8H,1-7,9H2,(H2,20,26)(H,21,25)(H,23,24,27)
InChIKeyJVQALZSPFKOAIQ-UHFFFAOYSA-N
XLogP2.36
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 27660364
N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 42989627
N-cyclohexyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 8713363
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 55993217
3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-phenylmethoxypropanamide
CID 32579255
N-[(2-methoxy-4-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 55539886
2-methyl-N-[3-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]phenyl]propanamide
CID 34592782
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 55331971
N-(4-methoxyphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26719724
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 55334076
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 26721334
N-(4-amino-3,5-dichlorophenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 55362883

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide (CID 167759048) is 2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide is NC(=O)c1csc(CNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1.
What is the InChIKey of 2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JVQALZSPFKOAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S3/c20-17(26)11-8-29-15(22-11)7-21-14(25)5-6-28-9-13-23-18(27)16-10-3-1-2-4-12(10)30-19(16)24-13/h8H,1-7,9H2,(H2,20,26)(H,21,25)(H,23,24,27).
What are the key properties of 2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide?
2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167759048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).