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

C17H20N4O2S — CID 40579606

IUPACN-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
SMILESCCC[C@H]1CCc2c(sc(NC(=O)c3cnccn3)c2C(N)=O)C1
InChIInChI=1S/C17H20N4O2S/c1-2-3-10-4-5-11-13(8-10)24-17(14(11)15(18)22)21-16(23)12-9-19-6-7-20-12/h6-7,9-10H,2-5,8H2,1H3,(H2,18,22)(H,21,23)/t10-/m0/s1
InChIKeyJGJHQLLLTLRJIK-JTQLQIEISA-N
MW344.44 g/mol
LogP2.79
Rot. Bonds5

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

N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide (PubChem CID 40579606) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
PubChem CID40579606
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameN-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
SMILESCCC[C@H]1CCc2c(sc(NC(=O)c3cnccn3)c2C(N)=O)C1
InChIInChI=1S/C17H20N4O2S/c1-2-3-10-4-5-11-13(8-10)24-17(14(11)15(18)22)21-16(23)12-9-19-6-7-20-12/h6-7,9-10H,2-5,8H2,1H3,(H2,18,22)(H,21,23)/t10-/m0/s1
InChIKeyJGJHQLLLTLRJIK-JTQLQIEISA-N
XLogP2.79
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 728119
(6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1222797
N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
CID 7027145
(6S)-2-[(3-chlorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1011933
2-(4-chlorobutanoylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4185580
N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide
CID 2930784
2-[(4-methoxybenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3611910
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
CID 2886864
ethyl N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
CID 3711663
N-[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylfuran-3-carboxamide
CID 40579576
2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3638419
(1R,6S)-6-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7106417

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide (CID 40579606) is N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide is CCC[C@H]1CCc2c(sc(NC(=O)c3cnccn3)c2C(N)=O)C1.
What is the InChIKey of N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide?
The InChIKey is JGJHQLLLTLRJIK-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-2-3-10-4-5-11-13(8-10)24-17(14(11)15(18)22)21-16(23)12-9-19-6-7-20-12/h6-7,9-10H,2-5,8H2,1H3,(H2,18,22)(H,21,23)/t10-/m0/s1.
What are the key properties of N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide?
N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 40579606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).