2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H28N4O2S2 — CID 126278829

IUPAC2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nc(SCC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)nc2c1CCCC2
InChIInChI=1S/C26H28N4O2S2/c1-16-18-11-5-7-13-20(18)29-26(27-16)33-15-22(31)30-25-23(19-12-6-8-14-21(19)34-25)24(32)28-17-9-3-2-4-10-17/h2-4,9-10H,5-8,11-15H2,1H3,(H,28,32)(H,30,31)
InChIKeyNZQKUPUZHZNWTG-UHFFFAOYSA-N
MW492.67 g/mol
LogP5.59
Rot. Bonds6

About 2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126278829) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126278829
Molecular FormulaC26H28N4O2S2
Molecular Weight492.67 g/mol
Exact Mass492.17
IUPAC Name2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nc(SCC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)nc2c1CCCC2
InChIInChI=1S/C26H28N4O2S2/c1-16-18-11-5-7-13-20(18)29-26(27-16)33-15-22(31)30-25-23(19-12-6-8-14-21(19)34-25)24(32)28-17-9-3-2-4-10-17/h2-4,9-10H,5-8,11-15H2,1H3,(H,28,32)(H,30,31)
InChIKeyNZQKUPUZHZNWTG-UHFFFAOYSA-N
XLogP5.59
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126391545
2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126389042
2-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126390582
N-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1282986
N-benzyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137071024
N-(4-methoxyphenyl)-2-[(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 967721
2-[(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 967599
methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1132585
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55497078
N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 3134278
2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126235141
2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-phenyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3450639

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126278829) is 2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1nc(SCC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)nc2c1CCCC2.
What is the InChIKey of 2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NZQKUPUZHZNWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-16-18-11-5-7-13-20(18)29-26(27-16)33-15-22(31)30-25-23(19-12-6-8-14-21(19)34-25)24(32)28-17-9-3-2-4-10-17/h2-4,9-10H,5-8,11-15H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 492.67 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126278829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).