N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide

C16H18N2O3S — CID 725809

IUPACN-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)o1
InChIInChI=1S/C16H18N2O3S/c1-8-3-5-10-12(7-8)22-16(13(10)14(17)19)18-15(20)11-6-4-9(2)21-11/h4,6,8H,3,5,7H2,1-2H3,(H2,17,19)(H,18,20)/t8-/m0/s1
InChIKeyWZVCDUFWBYPUCD-QMMMGPOBSA-N
MW318.40 g/mol
LogP3.13
Rot. Bonds3

About N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide

N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide (PubChem CID 725809) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide
PubChem CID725809
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)o1
InChIInChI=1S/C16H18N2O3S/c1-8-3-5-10-12(7-8)22-16(13(10)14(17)19)18-15(20)11-6-4-9(2)21-11/h4,6,8H,3,5,7H2,1-2H3,(H2,17,19)(H,18,20)/t8-/m0/s1
InChIKeyWZVCDUFWBYPUCD-QMMMGPOBSA-N
XLogP3.13
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide
CID 725810
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 40836905
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide
CID 19240965
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
2-[(4-hydroxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4115298
2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3783108
ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1283082
N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide
CID 1220903
2-[(2,4-dimethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5167873
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide?
The IUPAC name of N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide (CID 725809) is N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide.
What is the SMILES notation for N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide?
The canonical SMILES for N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide is Cc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)o1.
What is the InChIKey of N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide?
The InChIKey is WZVCDUFWBYPUCD-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-8-3-5-10-12(7-8)22-16(13(10)14(17)19)18-15(20)11-6-4-9(2)21-11/h4,6,8H,3,5,7H2,1-2H3,(H2,17,19)(H,18,20)/t8-/m0/s1.
What are the key properties of N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide?
N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide is sourced from PubChem (CID 725809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).