2-[[2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide

C18H17ClN4O4S2 — CID 2611059

IUPAC2-[[2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
SMILESCOCCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H17ClN4O4S2/c1-27-6-5-23-17(26)11-3-2-10(19)8-13(11)21-18(23)29-9-14(24)22-16-12(15(20)25)4-7-28-16/h2-4,7-8H,5-6,9H2,1H3,(H2,20,25)(H,22,24)
InChIKeyDBRXZWNMGLMOBD-UHFFFAOYSA-N
MW452.95 g/mol
LogP2.59
Rot. Bonds8

About 2-[[2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide

2-[[2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide (PubChem CID 2611059) has the molecular formula C18H17ClN4O4S2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 2-[[2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
PubChem CID2611059
Molecular FormulaC18H17ClN4O4S2
Molecular Weight452.95 g/mol
Exact Mass452.04
IUPAC Name2-[[2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
SMILESCOCCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H17ClN4O4S2/c1-27-6-5-23-17(26)11-3-2-10(19)8-13(11)21-18(23)29-9-14(24)22-16-12(15(20)25)4-7-28-16/h2-4,7-8H,5-6,9H2,1H3,(H2,20,25)(H,22,24)
InChIKeyDBRXZWNMGLMOBD-UHFFFAOYSA-N
XLogP2.59
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(3-Methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 5239489
N-(3-chlorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 989868
N-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989907
Thiophene-2-carboxylic acid [3-(4-chloro-benzyl)-2-methyl-4-oxo-3,4-dihydro-quinazolin-6-yl]-amide
CID 1456592
N-[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide
CID 1456609
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 2440442
2-[[2-(4-Oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 2472117
2-[[2-(6-Chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 2487681
2-[[2-[3-(1-Methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 4579658
2-[(5-Chloro-2-methylphenyl)amino]-5-oxo-N-[(thiophen-2-YL)methyl]-5H-[1,3,4]thiadiazolo[2,3-B]quinazoline-8-carboxamide
CID 16033860
N-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 135703446
N-(3-Chloro-2-methylphenyl)-2-((3-ethyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno(2,3-D)pyrimidin-2-YL)sulfanyl)acetamide
CID 996315

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide (CID 2611059) is 2-[[2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide is COCCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[[2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide?
The InChIKey is DBRXZWNMGLMOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4S2/c1-27-6-5-23-17(26)11-3-2-10(19)8-13(11)21-18(23)29-9-14(24)22-16-12(15(20)25)4-7-28-16/h2-4,7-8H,5-6,9H2,1H3,(H2,20,25)(H,22,24).
What are the key properties of 2-[[2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide?
2-[[2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide has a molecular weight of 452.95 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 2611059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).