2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid

C24H22N4O4S2 — CID 4851770

IUPAC2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
SMILESC=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C24H22N4O4S2/c1-3-8-28-22(30)16-7-5-14(23(31)32)10-18(16)26-24(28)33-12-20(29)27-21-17(11-25)15-6-4-13(2)9-19(15)34-21/h3,5,7,10,13H,1,4,6,8-9,12H2,2H3,(H,27,29)(H,31,32)
InChIKeyMIAMJTZLMGRBPH-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.07
Rot. Bonds7

About 2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid

2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid (PubChem CID 4851770) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
PubChem CID4851770
Molecular FormulaC24H22N4O4S2
Molecular Weight494.60 g/mol
Exact Mass494.11
IUPAC Name2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
SMILESC=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C24H22N4O4S2/c1-3-8-28-22(30)16-7-5-14(23(31)32)10-18(16)26-24(28)33-12-20(29)27-21-17(11-25)15-6-4-13(2)9-19(15)34-21/h3,5,7,10,13H,1,4,6,8-9,12H2,2H3,(H,27,29)(H,31,32)
InChIKeyMIAMJTZLMGRBPH-UHFFFAOYSA-N
XLogP4.07
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The IUPAC name of 2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid (CID 4851770) is 2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid.
What is the SMILES notation for 2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The canonical SMILES for 2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid is C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)nc2cc(C(=O)O)ccc2c1=O.
What is the InChIKey of 2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The InChIKey is MIAMJTZLMGRBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-3-8-28-22(30)16-7-5-14(23(31)32)10-18(16)26-24(28)33-12-20(29)27-21-17(11-25)15-6-4-13(2)9-19(15)34-21/h3,5,7,10,13H,1,4,6,8-9,12H2,2H3,(H,27,29)(H,31,32).
What are the key properties of 2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid has a molecular weight of 494.60 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid is sourced from PubChem (CID 4851770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).