2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H26N4O3S2 — CID 16542455

IUPAC2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(C)n1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc2ccccc2c1=O
InChIInChI=1S/C23H26N4O3S2/c1-3-13(2)27-22(30)14-8-4-6-10-16(14)25-23(27)31-12-18(28)26-21-19(20(24)29)15-9-5-7-11-17(15)32-21/h4,6,8,10,13H,3,5,7,9,11-12H2,1-2H3,(H2,24,29)(H,26,28)
InChIKeyWHPKEEQCDONEBT-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.14
Rot. Bonds7

About 2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 16542455) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID16542455
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Name2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(C)n1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc2ccccc2c1=O
InChIInChI=1S/C23H26N4O3S2/c1-3-13(2)27-22(30)14-8-4-6-10-16(14)25-23(27)31-12-18(28)26-21-19(20(24)29)15-9-5-7-11-17(15)32-21/h4,6,8,10,13H,3,5,7,9,11-12H2,1-2H3,(H2,24,29)(H,26,28)
InChIKeyWHPKEEQCDONEBT-UHFFFAOYSA-N
XLogP4.14
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2434691
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 41100977
2-[[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3887478
ethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3416347
2-[[2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3181474
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2624390
ethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1155399
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 5217741
N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2627146
ethyl 2-[[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1180606
2-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3180978

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 16542455) is 2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(C)n1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc2ccccc2c1=O.
What is the InChIKey of 2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WHPKEEQCDONEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-3-13(2)27-22(30)14-8-4-6-10-16(14)25-23(27)31-12-18(28)26-21-19(20(24)29)15-9-5-7-11-17(15)32-21/h4,6,8,10,13H,3,5,7,9,11-12H2,1-2H3,(H2,24,29)(H,26,28).
What are the key properties of 2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 16542455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).