[2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid

C19H25N3O4S — CID 146278983

IUPAC[2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid
SMILESCC1CCN(C(=O)c2c(NC(=O)C3CC3)sc3c2CC(NC(=O)O)CC3)C1
InChIInChI=1S/C19H25N3O4S/c1-10-6-7-22(9-10)18(24)15-13-8-12(20-19(25)26)4-5-14(13)27-17(15)21-16(23)11-2-3-11/h10-12,20H,2-9H2,1H3,(H,21,23)(H,25,26)
InChIKeyRPJWMYWEFDRNFA-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.70
Rot. Bonds4

About [2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid

[2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid (PubChem CID 146278983) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is [2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid.

Molecular Properties

Compound Name[2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid
PubChem CID146278983
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name[2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid
SMILESCC1CCN(C(=O)c2c(NC(=O)C3CC3)sc3c2CC(NC(=O)O)CC3)C1
InChIInChI=1S/C19H25N3O4S/c1-10-6-7-22(9-10)18(24)15-13-8-12(20-19(25)26)4-5-14(13)27-17(15)21-16(23)11-2-3-11/h10-12,20H,2-9H2,1H3,(H,21,23)(H,25,26)
InChIKeyRPJWMYWEFDRNFA-UHFFFAOYSA-N
XLogP2.70
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 146278847
methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 146284326
2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone
CID 167602548
N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284144
1-acetyl-N-[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide
CID 6469353
1-acetyl-N-[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-4-carboxamide
CID 6468788
N-[3-(3-hydroxyazetidine-1-carbonyl)-4,5-dimethylthiophen-2-yl]cyclopropanecarboxamide
CID 71915949
2-methyl-N-[3-(3-methylpiperidine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide
CID 2919642
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(2-methylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278661
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
5-amino-2-(cyclopropanecarbonylamino)-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377127
N-[5-methyl-3-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 146284606

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid?
The IUPAC name of [2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid (CID 146278983) is [2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid.
What is the SMILES notation for [2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid?
The canonical SMILES for [2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid is CC1CCN(C(=O)c2c(NC(=O)C3CC3)sc3c2CC(NC(=O)O)CC3)C1.
What is the InChIKey of [2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid?
The InChIKey is RPJWMYWEFDRNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-10-6-7-22(9-10)18(24)15-13-8-12(20-19(25)26)4-5-14(13)27-17(15)21-16(23)11-2-3-11/h10-12,20H,2-9H2,1H3,(H,21,23)(H,25,26).
What are the key properties of [2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid?
[2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid has a molecular weight of 391.49 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid is sourced from PubChem (CID 146278983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).