5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H25N3O2S — CID 156696176

IUPAC5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1c2c(sc(NC(=O)C3CC3)c2C(=O)NCC2CC2)CCC1N
InChIInChI=1S/C18H25N3O2S/c1-9-12(19)6-7-13-14(9)15(17(23)20-8-10-2-3-10)18(24-13)21-16(22)11-4-5-11/h9-12H,2-8,19H2,1H3,(H,20,23)(H,21,22)
InChIKeyOXEGCLRZKQGRKG-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.61
Rot. Bonds5

About 5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 156696176) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID156696176
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1c2c(sc(NC(=O)C3CC3)c2C(=O)NCC2CC2)CCC1N
InChIInChI=1S/C18H25N3O2S/c1-9-12(19)6-7-13-14(9)15(17(23)20-8-10-2-3-10)18(24-13)21-16(22)11-4-5-11/h9-12H,2-8,19H2,1H3,(H,20,23)(H,21,22)
InChIKeyOXEGCLRZKQGRKG-UHFFFAOYSA-N
XLogP2.61
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide
CID 156754773
5-cyano-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278420
5-amino-2-(cyclopropanecarbonylamino)-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377127
methyl N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamimidothioate
CID 146278892
5-[[amino-(hydroxyamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278617
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284362
ethyl 2-(cyclopropanecarbonylamino)-4-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 146284256
5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
CID 167628911
(5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278406
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
CID 167564658
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[(4-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696408
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278665

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 156696176) is 5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1c2c(sc(NC(=O)C3CC3)c2C(=O)NCC2CC2)CCC1N.
What is the InChIKey of 5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OXEGCLRZKQGRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-9-12(19)6-7-13-14(9)15(17(23)20-8-10-2-3-10)18(24-13)21-16(22)11-4-5-11/h9-12H,2-8,19H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 347.48 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 156696176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).