(5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H27N3O4S — CID 146278406

IUPAC(5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCc1c(N[C@@H]2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)c(=O)c1=O
InChIInChI=1S/C23H27N3O4S/c1-2-14-18(20(28)19(14)27)25-13-7-8-16-15(9-13)17(22(30)24-10-11-3-4-11)23(31-16)26-21(29)12-5-6-12/h11-13,25H,2-10H2,1H3,(H,24,30)(H,26,29)/t13-/m1/s1
InChIKeyIWUPFVMOLHUQGS-CYBMUJFWSA-N
MW441.55 g/mol
LogP2.36
Rot. Bonds8

About (5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146278406) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID146278406
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCc1c(N[C@@H]2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)c(=O)c1=O
InChIInChI=1S/C23H27N3O4S/c1-2-14-18(20(28)19(14)27)25-13-7-8-16-15(9-13)17(22(30)24-10-11-3-4-11)23(31-16)26-21(29)12-5-6-12/h11-13,25H,2-10H2,1H3,(H,24,30)(H,26,29)/t13-/m1/s1
InChIKeyIWUPFVMOLHUQGS-CYBMUJFWSA-N
XLogP2.36
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
CID 167564658
5-(benzylamino)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278458
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(2-methylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278661
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-(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
5-amino-2-(cyclopropanecarbonylamino)-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377127
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
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(5-methyl-1H-pyrazol-3-yl)amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 175152539
(5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377068

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (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) is (5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCc1c(N[C@@H]2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)c(=O)c1=O.
What is the InChIKey of (5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is IWUPFVMOLHUQGS-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-2-14-18(20(28)19(14)27)25-13-7-8-16-15(9-13)17(22(30)24-10-11-3-4-11)23(31-16)26-21(29)12-5-6-12/h11-13,25H,2-10H2,1H3,(H,24,30)(H,26,29)/t13-/m1/s1.
What are the key properties of (5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146278406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).