2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H33N5O2S — CID 146284227

IUPAC2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=NC(NCC)N(C)C1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C22H33N5O2S/c1-4-24-22(23-2)27(3)15-9-10-17-16(11-15)18(20(29)25-12-13-5-6-13)21(30-17)26-19(28)14-7-8-14/h13-15,22,24H,2,4-12H2,1,3H3,(H,25,29)(H,26,28)
InChIKeyXUDDFNPUKQUUMA-UHFFFAOYSA-N
MW431.61 g/mol
LogP2.62
Rot. Bonds10

About 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146284227) has the molecular formula C22H33N5O2S and a molecular weight of 431.61 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID146284227
Molecular FormulaC22H33N5O2S
Molecular Weight431.61 g/mol
Exact Mass431.24
IUPAC Name2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=NC(NCC)N(C)C1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C22H33N5O2S/c1-4-24-22(23-2)27(3)15-9-10-17-16(11-15)18(20(29)25-12-13-5-6-13)21(30-17)26-19(28)14-7-8-14/h13-15,22,24H,2,4-12H2,1,3H3,(H,25,29)(H,26,28)
InChIKeyXUDDFNPUKQUUMA-UHFFFAOYSA-N
XLogP2.62
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284362
5-amino-2-(cyclopropanecarbonylamino)-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377127
5-cyano-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278420
(5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377068
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(2-methylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278661
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-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
CID 167628911
(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-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284384
5-(benzylamino)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278458

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146284227) is 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=NC(NCC)N(C)C1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.
What is the InChIKey of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XUDDFNPUKQUUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S/c1-4-24-22(23-2)27(3)15-9-10-17-16(11-15)18(20(29)25-12-13-5-6-13)21(30-17)26-19(28)14-7-8-14/h13-15,22,24H,2,4-12H2,1,3H3,(H,25,29)(H,26,28).
What are the key properties of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 431.61 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146284227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).