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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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).