2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide

C25H27N5O3S — CID 146278801

IUPAC2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
SMILESO=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1CC(C(=O)Nc1ccc3[nH]ncc3c1)CC2
InChIInChI=1S/C25H27N5O3S/c31-22(14-3-4-14)29-25-21(24(33)26-11-13-1-2-13)18-10-15(5-8-20(18)34-25)23(32)28-17-6-7-19-16(9-17)12-27-30-19/h6-7,9,12-15H,1-5,8,10-11H2,(H,26,33)(H,27,30)(H,28,32)(H,29,31)
InChIKeyZJWHOHPMFJCXLL-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.86
Rot. Bonds7

About 2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide

2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide (PubChem CID 146278801) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
PubChem CID146278801
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
SMILESO=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1CC(C(=O)Nc1ccc3[nH]ncc3c1)CC2
InChIInChI=1S/C25H27N5O3S/c31-22(14-3-4-14)29-25-21(24(33)26-11-13-1-2-13)18-10-15(5-8-20(18)34-25)23(32)28-17-6-7-19-16(9-17)12-27-30-19/h6-7,9,12-15H,1-5,8,10-11H2,(H,26,33)(H,27,30)(H,28,32)(H,29,31)
InChIKeyZJWHOHPMFJCXLL-UHFFFAOYSA-N
XLogP3.86
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclopropylmethyl)-3-(1H-indazol-5-yl)urea
CID 166196110
5-(benzylamino)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278458
4-amino-N-(1H-indazol-5-yl)cyclohexane-1-carboxamide;hydrochloride
CID 117073585
3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
CID 146284062
5-cyano-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278420
5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
CID 167628911
5-(5-aminotriazol-1-yl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
CID 167598535
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(difluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696559
methyl N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamimidothioate
CID 146278892
(5S)-5-(2-aminoimidazol-1-yl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278390
5-(3-amino-5-oxo-1,2,4-oxadiazol-4-yl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278797
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284362

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide?
The IUPAC name of 2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide (CID 146278801) is 2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide.
What is the SMILES notation for 2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide?
The canonical SMILES for 2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide is O=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1CC(C(=O)Nc1ccc3[nH]ncc3c1)CC2.
What is the InChIKey of 2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide?
The InChIKey is ZJWHOHPMFJCXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c31-22(14-3-4-14)29-25-21(24(33)26-11-13-1-2-13)18-10-15(5-8-20(18)34-25)23(32)28-17-6-7-19-16(9-17)12-27-30-19/h6-7,9,12-15H,1-5,8,10-11H2,(H,26,33)(H,27,30)(H,28,32)(H,29,31).
What are the key properties of 2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide?
2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide has a molecular weight of 477.59 g/mol, XLogP of 3.86, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide is sourced from PubChem (CID 146278801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).