N-[(5-chlorothiophen-2-yl)methyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylbutanamide

C20H22ClN3O4S — CID 55454878

IUPACN-[(5-chlorothiophen-2-yl)methyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylbutanamide
SMILESCOc1cc2ncn(CCCC(=O)N(C)Cc3ccc(Cl)s3)c(=O)c2cc1OC
InChIInChI=1S/C20H22ClN3O4S/c1-23(11-13-6-7-18(21)29-13)19(25)5-4-8-24-12-22-15-10-17(28-3)16(27-2)9-14(15)20(24)26/h6-7,9-10,12H,4-5,8,11H2,1-3H3
InChIKeyGMDMULKAOMIAIF-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.57
Rot. Bonds8

About N-[(5-chlorothiophen-2-yl)methyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylbutanamide

N-[(5-chlorothiophen-2-yl)methyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylbutanamide (PubChem CID 55454878) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylbutanamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylbutanamide
PubChem CID55454878
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylbutanamide
SMILESCOc1cc2ncn(CCCC(=O)N(C)Cc3ccc(Cl)s3)c(=O)c2cc1OC
InChIInChI=1S/C20H22ClN3O4S/c1-23(11-13-6-7-18(21)29-13)19(25)5-4-8-24-12-22-15-10-17(28-3)16(27-2)9-14(15)20(24)26/h6-7,9-10,12H,4-5,8,11H2,1-3H3
InChIKeyGMDMULKAOMIAIF-UHFFFAOYSA-N
XLogP3.57
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylbutanamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylbutanamide (CID 55454878) is N-[(5-chlorothiophen-2-yl)methyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylbutanamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylbutanamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylbutanamide is COc1cc2ncn(CCCC(=O)N(C)Cc3ccc(Cl)s3)c(=O)c2cc1OC.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylbutanamide?
The InChIKey is GMDMULKAOMIAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-23(11-13-6-7-18(21)29-13)19(25)5-4-8-24-12-22-15-10-17(28-3)16(27-2)9-14(15)20(24)26/h6-7,9-10,12H,4-5,8,11H2,1-3H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylbutanamide?
N-[(5-chlorothiophen-2-yl)methyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylbutanamide has a molecular weight of 435.93 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylbutanamide is sourced from PubChem (CID 55454878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).