2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H30N2O2S — CID 146284362

IUPAC2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=C(C)C(C)C1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C22H30N2O2S/c1-12(2)13(3)16-8-9-18-17(10-16)19(21(26)23-11-14-4-5-14)22(27-18)24-20(25)15-6-7-15/h13-16H,1,4-11H2,2-3H3,(H,23,26)(H,24,25)
InChIKeyFGVQETVOFHPDMT-UHFFFAOYSA-N
MW386.56 g/mol
LogP4.55
Rot. Bonds7

About 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146284362) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID146284362
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=C(C)C(C)C1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C22H30N2O2S/c1-12(2)13(3)16-8-9-18-17(10-16)19(21(26)23-11-14-4-5-14)22(27-18)24-20(25)15-6-7-15/h13-16H,1,4-11H2,2-3H3,(H,23,26)(H,24,25)
InChIKeyFGVQETVOFHPDMT-UHFFFAOYSA-N
XLogP4.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-cyano-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278420
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(2-methylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278661
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284227
5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
CID 167628911
5-[[amino-(hydroxyamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278617
methyl N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamimidothioate
CID 146278892
(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
5-amino-2-(cyclopropanecarbonylamino)-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377127
5-(benzylamino)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278458
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278665
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[2-(2,2-diethoxyethylamino)-2-sulfanylideneethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167581869
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(methoxyamino)-(4-methylanilino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284103

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146284362) is 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=C(C)C(C)C1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.
What is the InChIKey of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FGVQETVOFHPDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-12(2)13(3)16-8-9-18-17(10-16)19(21(26)23-11-14-4-5-14)22(27-18)24-20(25)15-6-7-15/h13-16H,1,4-11H2,2-3H3,(H,23,26)(H,24,25).
What are the key properties of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 386.56 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146284362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).