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

C20H25N3O4S — CID 7873318

IUPACN-[(2S)-1-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2
InChIInChI=1S/C20H25N3O4S/c1-10(2)16(22-18(25)13-5-4-8-27-13)19(26)23-20-15(17(21)24)12-7-6-11(3)9-14(12)28-20/h4-5,8,10-11,16H,6-7,9H2,1-3H3,(H2,21,24)(H,22,25)(H,23,26)/t11-,16-/m0/s1
InChIKeyACVIKYYPFQXKKF-ZBEGNZNMSA-N
MW403.50 g/mol
LogP2.96
Rot. Bonds6

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

N-[(2S)-1-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 7873318) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[(2S)-1-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID7873318
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-[(2S)-1-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2
InChIInChI=1S/C20H25N3O4S/c1-10(2)16(22-18(25)13-5-4-8-27-13)19(26)23-20-15(17(21)24)12-7-6-11(3)9-14(12)28-20/h4-5,8,10-11,16H,6-7,9H2,1-3H3,(H2,21,24)(H,22,25)(H,23,26)/t11-,16-/m0/s1
InChIKeyACVIKYYPFQXKKF-ZBEGNZNMSA-N
XLogP2.96
TPSA114.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 4784935
(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2132678
[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 4844253
N-[(6S)-3-(diethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 1002857
N-[(6R)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 40571332
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-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide
CID 2930784
N-[3-[(2,6-dimethylphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2936764
N-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2854068
N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide
CID 725810
N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide
CID 725809
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 7873318) is N-[(2S)-1-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2.
What is the InChIKey of N-[(2S)-1-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is ACVIKYYPFQXKKF-ZBEGNZNMSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-10(2)16(22-18(25)13-5-4-8-27-13)19(26)23-20-15(17(21)24)12-7-6-11(3)9-14(12)28-20/h4-5,8,10-11,16H,6-7,9H2,1-3H3,(H2,21,24)(H,22,25)(H,23,26)/t11-,16-/m0/s1.
What are the key properties of N-[(2S)-1-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[(2S)-1-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 7873318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).