7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid

C31H36ClN4O3S+ — CID 171568592

IUPAC7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid
SMILESCc1nc2c(c(=O)n1CC#Cc1ccc(Cl)cc1C1CC[N+](C)=C3C(C(=O)O)CSC31)CC(N(C)C1CC1)CC2
InChIInChI=1S/C31H35ClN4O3S/c1-18-33-27-11-10-22(35(3)21-8-9-21)16-25(27)30(37)36(18)13-4-5-19-6-7-20(32)15-24(19)23-12-14-34(2)28-26(31(38)39)17-40-29(23)28/h6-7,15,21-23,26,29H,8-14,16-17H2,1-3H3/p+1
InChIKeyYMTKWGBJVQQWFC-UHFFFAOYSA-O
MW580.17 g/mol
LogP3.60
Rot. Bonds5

About 7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid

7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid (PubChem CID 171568592) has the molecular formula C31H36ClN4O3S+ and a molecular weight of 580.17 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid.

Molecular Properties

Compound Name7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid
PubChem CID171568592
Molecular FormulaC31H36ClN4O3S+
Molecular Weight580.17 g/mol
Exact Mass579.22
IUPAC Name7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid
SMILESCc1nc2c(c(=O)n1CC#Cc1ccc(Cl)cc1C1CC[N+](C)=C3C(C(=O)O)CSC31)CC(N(C)C1CC1)CC2
InChIInChI=1S/C31H35ClN4O3S/c1-18-33-27-11-10-22(35(3)21-8-9-21)16-25(27)30(37)36(18)13-4-5-19-6-7-20(32)15-24(19)23-12-14-34(2)28-26(31(38)39)17-40-29(23)28/h6-7,15,21-23,26,29H,8-14,16-17H2,1-3H3/p+1
InChIKeyYMTKWGBJVQQWFC-UHFFFAOYSA-O
XLogP3.60
TPSA78.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.17
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid?
The IUPAC name of 7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid (CID 171568592) is 7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid.
What is the SMILES notation for 7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid?
The canonical SMILES for 7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid is Cc1nc2c(c(=O)n1CC#Cc1ccc(Cl)cc1C1CC[N+](C)=C3C(C(=O)O)CSC31)CC(N(C)C1CC1)CC2.
What is the InChIKey of 7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid?
The InChIKey is YMTKWGBJVQQWFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35ClN4O3S/c1-18-33-27-11-10-22(35(3)21-8-9-21)16-25(27)30(37)36(18)13-4-5-19-6-7-20(32)15-24(19)23-12-14-34(2)28-26(31(38)39)17-40-29(23)28/h6-7,15,21-23,26,29H,8-14,16-17H2,1-3H3/p+1.
What are the key properties of 7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid?
7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid has a molecular weight of 580.17 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid is sourced from PubChem (CID 171568592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).