(5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C18H24N2O5S — CID 146278847

IUPAC(5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)O)c2C1
InChIInChI=1S/C18H24N2O5S/c1-18(2,3)25-17(24)19-10-6-7-12-11(8-10)13(16(22)23)15(26-12)20-14(21)9-4-5-9/h9-10H,4-8H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)/t10-/m0/s1
InChIKeyFCXAIKYQAHOQNA-JTQLQIEISA-N
MW380.47 g/mol
LogP3.18
Rot. Bonds4

About (5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

(5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 146278847) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID146278847
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name(5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)O)c2C1
InChIInChI=1S/C18H24N2O5S/c1-18(2,3)25-17(24)19-10-6-7-12-11(8-10)13(16(22)23)15(26-12)20-14(21)9-4-5-9/h9-10H,4-8H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)/t10-/m0/s1
InChIKeyFCXAIKYQAHOQNA-JTQLQIEISA-N
XLogP3.18
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (5S)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 156696561
[2-(cyclopropanecarbonylamino)-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamic acid
CID 146278983
methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 146284326
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(2-methylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278661
N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284144
5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
CID 135397627
5-(benzylamino)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278458
fluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 177018614
tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate
CID 124886008
tert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate
CID 146284282
2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
CID 68775961
5-amino-2-(cyclopropanecarbonylamino)-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377127

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 146278847) is (5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for (5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for (5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)O)c2C1.
What is the InChIKey of (5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is FCXAIKYQAHOQNA-JTQLQIEISA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-18(2,3)25-17(24)19-10-6-7-12-11(8-10)13(16(22)23)15(26-12)20-14(21)9-4-5-9/h9-10H,4-8H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)/t10-/m0/s1.
What are the key properties of (5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
(5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 146278847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).