(5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H28N6O2S — CID 153377068

IUPAC(5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCN/C(=N/[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1)NC#N
InChIInChI=1S/C21H28N6O2S/c1-2-23-21(25-11-22)26-14-7-8-16-15(9-14)17(19(29)24-10-12-3-4-12)20(30-16)27-18(28)13-5-6-13/h12-14H,2-10H2,1H3,(H,24,29)(H,27,28)(H2,23,25,26)/t14-/m0/s1
InChIKeyLIYCOZJDOKUBAT-AWEZNQCLSA-N
MW428.56 g/mol
LogP2.13
Rot. Bonds7

About (5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 153377068) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is (5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID153377068
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Name(5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCN/C(=N/[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1)NC#N
InChIInChI=1S/C21H28N6O2S/c1-2-23-21(25-11-22)26-14-7-8-16-15(9-14)17(19(29)24-10-12-3-4-12)20(30-16)27-18(28)13-5-6-13/h12-14H,2-10H2,1H3,(H,24,29)(H,27,28)(H2,23,25,26)/t14-/m0/s1
InChIKeyLIYCOZJDOKUBAT-AWEZNQCLSA-N
XLogP2.13
TPSA118.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

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
5-cyano-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278420
ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate
CID 146278453
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284384
5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
CID 167628911
5-amino-2-(cyclopropanecarbonylamino)-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377127
(5S)-5-[[[benzyl(ethyl)amino]-(2,2-diethoxyethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156754802
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284227
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284362
(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-(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 (5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 153377068) is (5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCN/C(=N/[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1)NC#N.
What is the InChIKey of (5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LIYCOZJDOKUBAT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-2-23-21(25-11-22)26-14-7-8-16-15(9-14)17(19(29)24-10-12-3-4-12)20(30-16)27-18(28)13-5-6-13/h12-14H,2-10H2,1H3,(H,24,29)(H,27,28)(H2,23,25,26)/t14-/m0/s1.
What are the key properties of (5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 153377068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).