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

C33H47N5O4S — CID 156754802

IUPAC(5S)-5-[[[benzyl(ethyl)amino]-(2,2-diethoxyethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOC(CN/C(=N\[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1)N(CC)Cc1ccccc1)OCC
InChIInChI=1S/C33H47N5O4S/c1-4-38(21-23-10-8-7-9-11-23)33(35-20-28(41-5-2)42-6-3)36-25-16-17-27-26(18-25)29(31(40)34-19-22-12-13-22)32(43-27)37-30(39)24-14-15-24/h7-11,22,24-25,28H,4-6,12-21H2,1-3H3,(H,34,40)(H,35,36)(H,37,39)/t25-/m0/s1
InChIKeyDQSDILNZLHWBSW-VWLOTQADSA-N
MW609.84 g/mol
LogP4.96
Rot. Bonds15

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

(5S)-5-[[[benzyl(ethyl)amino]-(2,2-diethoxyethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 156754802) has the molecular formula C33H47N5O4S and a molecular weight of 609.84 g/mol. Its IUPAC name is (5S)-5-[[[benzyl(ethyl)amino]-(2,2-diethoxyethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-[[[benzyl(ethyl)amino]-(2,2-diethoxyethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID156754802
Molecular FormulaC33H47N5O4S
Molecular Weight609.84 g/mol
Exact Mass609.33
IUPAC Name(5S)-5-[[[benzyl(ethyl)amino]-(2,2-diethoxyethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOC(CN/C(=N\[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1)N(CC)Cc1ccccc1)OCC
InChIInChI=1S/C33H47N5O4S/c1-4-38(21-23-10-8-7-9-11-23)33(35-20-28(41-5-2)42-6-3)36-25-16-17-27-26(18-25)29(31(40)34-19-22-12-13-22)32(43-27)37-30(39)24-14-15-24/h7-11,22,24-25,28H,4-6,12-21H2,1-3H3,(H,34,40)(H,35,36)(H,37,39)/t25-/m0/s1
InChIKeyDQSDILNZLHWBSW-VWLOTQADSA-N
XLogP4.96
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.84
LogP ≤ 54.96
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[benzyl(ethyl)amino]-(2,2-diethoxyethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (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) is (5S)-5-[[[benzyl(ethyl)amino]-(2,2-diethoxyethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (5S)-5-[[[benzyl(ethyl)amino]-(2,2-diethoxyethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (5S)-5-[[[benzyl(ethyl)amino]-(2,2-diethoxyethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOC(CN/C(=N\[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1)N(CC)Cc1ccccc1)OCC.
What is the InChIKey of (5S)-5-[[[benzyl(ethyl)amino]-(2,2-diethoxyethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DQSDILNZLHWBSW-VWLOTQADSA-N. The full InChI is InChI=1S/C33H47N5O4S/c1-4-38(21-23-10-8-7-9-11-23)33(35-20-28(41-5-2)42-6-3)36-25-16-17-27-26(18-25)29(31(40)34-19-22-12-13-22)32(43-27)37-30(39)24-14-15-24/h7-11,22,24-25,28H,4-6,12-21H2,1-3H3,(H,34,40)(H,35,36)(H,37,39)/t25-/m0/s1.
What are the key properties of (5S)-5-[[[benzyl(ethyl)amino]-(2,2-diethoxyethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(5S)-5-[[[benzyl(ethyl)amino]-(2,2-diethoxyethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 609.84 g/mol, XLogP of 4.96, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[benzyl(ethyl)amino]-(2,2-diethoxyethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 156754802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).