N-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide

C27H28N4O6S — CID 3181449

IUPACN-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide
SMILESCCOCCCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C27H28N4O6S/c1-3-36-14-7-13-31-26(34)19-8-4-5-9-20(19)30-27(31)38-17-24(32)28-18-11-12-21(23(16-18)35-2)29-25(33)22-10-6-15-37-22/h4-6,8-12,15-16H,3,7,13-14,17H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyJBCMRRQXHYPTLB-UHFFFAOYSA-N
MW536.61 g/mol
LogP4.41
Rot. Bonds12

About N-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide

N-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide (PubChem CID 3181449) has the molecular formula C27H28N4O6S and a molecular weight of 536.61 g/mol. Its IUPAC name is N-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide
PubChem CID3181449
Molecular FormulaC27H28N4O6S
Molecular Weight536.61 g/mol
Exact Mass536.17
IUPAC NameN-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide
SMILESCCOCCCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C27H28N4O6S/c1-3-36-14-7-13-31-26(34)19-8-4-5-9-20(19)30-27(31)38-17-24(32)28-18-11-12-21(23(16-18)35-2)29-25(33)22-10-6-15-37-22/h4-6,8-12,15-16H,3,7,13-14,17H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyJBCMRRQXHYPTLB-UHFFFAOYSA-N
XLogP4.41
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide with MolForge

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3596491
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 4793899
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7863485
N'-[2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-carbohydrazide
CID 7803373
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 16534790
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 41378392
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 2276278
N-(2-chlorophenyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3149128
2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 46370309
N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059664
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1071959

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide (CID 3181449) is N-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide is CCOCCCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O.
What is the InChIKey of N-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide?
The InChIKey is JBCMRRQXHYPTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6S/c1-3-36-14-7-13-31-26(34)19-8-4-5-9-20(19)30-27(31)38-17-24(32)28-18-11-12-21(23(16-18)35-2)29-25(33)22-10-6-15-37-22/h4-6,8-12,15-16H,3,7,13-14,17H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide?
N-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide has a molecular weight of 536.61 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide is sourced from PubChem (CID 3181449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).