N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide

C20H21N3O4S2 — CID 178130899

IUPACN-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide
SMILESCOc1ccc2nc(C)nc(SCC(=O)c3ccc(C(=O)NCC(C)O)s3)c2c1
InChIInChI=1S/C20H21N3O4S2/c1-11(24)9-21-19(26)18-7-6-17(29-18)16(25)10-28-20-14-8-13(27-3)4-5-15(14)22-12(2)23-20/h4-8,11,24H,9-10H2,1-3H3,(H,21,26)
InChIKeyVTNMAHGNZSZXNS-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.09
Rot. Bonds8

About N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide

N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide (PubChem CID 178130899) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide
PubChem CID178130899
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC NameN-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide
SMILESCOc1ccc2nc(C)nc(SCC(=O)c3ccc(C(=O)NCC(C)O)s3)c2c1
InChIInChI=1S/C20H21N3O4S2/c1-11(24)9-21-19(26)18-7-6-17(29-18)16(25)10-28-20-14-8-13(27-3)4-5-15(14)22-12(2)23-20/h4-8,11,24H,9-10H2,1-3H3,(H,21,26)
InChIKeyVTNMAHGNZSZXNS-UHFFFAOYSA-N
XLogP3.09
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 178131032
5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]-N-(1-propan-2-ylpiperidin-4-yl)thiophene-2-carboxamide
CID 178130697
1-[5-(3-hydroxy-1-propan-2-ylazetidin-3-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
CID 176571784
1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
CID 176571808
3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide
CID 178130763
2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone
CID 176571650
1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
CID 176571799
2-(6-methoxy-2-methylquinazolin-4-yl)sulfanyl-1-[5-[(1R,3R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]thiophen-2-yl]ethanone
CID 176571771
(2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 178131011
2-(6-methoxy-2-methylquinazolin-4-yl)sulfanyl-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone
CID 176571766
(2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one
CID 178131047
2-[5-[2-[(3-methoxy-7-methyl-1,6-naphthyridin-5-yl)sulfanyl]acetyl]thiophen-2-yl]propanoic acid
CID 178130906

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide?
The IUPAC name of N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide (CID 178130899) is N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide?
The canonical SMILES for N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide is COc1ccc2nc(C)nc(SCC(=O)c3ccc(C(=O)NCC(C)O)s3)c2c1.
What is the InChIKey of N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide?
The InChIKey is VTNMAHGNZSZXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-11(24)9-21-19(26)18-7-6-17(29-18)16(25)10-28-20-14-8-13(27-3)4-5-15(14)22-12(2)23-20/h4-8,11,24H,9-10H2,1-3H3,(H,21,26).
What are the key properties of N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide?
N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide is sourced from PubChem (CID 178130899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).