(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone;methyl N-(2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-yl)carbamoperoxoate

C46H43N5O4S5 — CID 156837698

IUPAC(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone;methyl N-(2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-yl)carbamoperoxoate
SMILESCCCCSc1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1NC(=O)OOC.Nc1c(C(=O)N2CCCCC2)sc2nc(-c3cccs3)cc(-c3ccccc3)c12
InChIInChI=1S/C23H21N3OS2.C23H22N2O3S3/c24-20-19-16(15-8-3-1-4-9-15)14-17(18-10-7-13-28-18)25-22(19)29-21(20)23(27)26-11-5-2-6-12-26;1-3-4-12-30-22-20(25-23(26)28-27-2)19-16(15-9-6-5-7-10-15)14-17(24-21(19)31-22)18-11-8-13-29-18/h1,3-4,7-10,13-14H,2,5-6,11-12,24H2;5-11,13-14H,3-4,12H2,1-2H3,(H,25,26)
InChIKeyFHCGIGNMHQNXLH-UHFFFAOYSA-N
MW890.22 g/mol
LogP13.59
Rot. Bonds11

About (3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone;methyl N-(2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-yl)carbamoperoxoate

(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone;methyl N-(2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-yl)carbamoperoxoate (PubChem CID 156837698) has the molecular formula C46H43N5O4S5 and a molecular weight of 890.22 g/mol. Its IUPAC name is (3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone;methyl N-(2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-yl)carbamoperoxoate.

Molecular Properties

Compound Name(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone;methyl N-(2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-yl)carbamoperoxoate
PubChem CID156837698
Molecular FormulaC46H43N5O4S5
Molecular Weight890.22 g/mol
Exact Mass889.19
IUPAC Name(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone;methyl N-(2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-yl)carbamoperoxoate
SMILESCCCCSc1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1NC(=O)OOC.Nc1c(C(=O)N2CCCCC2)sc2nc(-c3cccs3)cc(-c3ccccc3)c12
InChIInChI=1S/C23H21N3OS2.C23H22N2O3S3/c24-20-19-16(15-8-3-1-4-9-15)14-17(18-10-7-13-28-18)25-22(19)29-21(20)23(27)26-11-5-2-6-12-26;1-3-4-12-30-22-20(25-23(26)28-27-2)19-16(15-9-6-5-7-10-15)14-17(24-21(19)31-22)18-11-8-13-29-18/h1,3-4,7-10,13-14H,2,5-6,11-12,24H2;5-11,13-14H,3-4,12H2,1-2H3,(H,25,26)
InChIKeyFHCGIGNMHQNXLH-UHFFFAOYSA-N
XLogP13.59
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.22
LogP ≤ 513.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-amino-6-methyl-N-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 1089897
3-amino-N-propan-2-yl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 1772756
3-amino-N,N-diethyl-4,6-di(thiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 658221
3-amino-6-methyl-N-(3-methylphenyl)-4-thiophen-2-yl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 3815983
[3-Amino-6-(2-thienyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl](piperidino)methanone
CID 1157656
3-amino-N,N-diethyl-6-(2-thienyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1157651
3-amino-4-phenyl-N-propyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 90051611
3-amino-N-(2-phenylethyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 56693847
[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 76332834
3-amino-N-cyclohexyl-N-methyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 145950543
3-amino-N-benzyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 145953414
3-amino-N-benzyl-N-methyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 145953962

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone;methyl N-(2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-yl)carbamoperoxoate?
The IUPAC name of (3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone;methyl N-(2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-yl)carbamoperoxoate (CID 156837698) is (3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone;methyl N-(2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-yl)carbamoperoxoate.
What is the SMILES notation for (3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone;methyl N-(2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-yl)carbamoperoxoate?
The canonical SMILES for (3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone;methyl N-(2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-yl)carbamoperoxoate is CCCCSc1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1NC(=O)OOC.Nc1c(C(=O)N2CCCCC2)sc2nc(-c3cccs3)cc(-c3ccccc3)c12.
What is the InChIKey of (3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone;methyl N-(2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-yl)carbamoperoxoate?
The InChIKey is FHCGIGNMHQNXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2.C23H22N2O3S3/c24-20-19-16(15-8-3-1-4-9-15)14-17(18-10-7-13-28-18)25-22(19)29-21(20)23(27)26-11-5-2-6-12-26;1-3-4-12-30-22-20(25-23(26)28-27-2)19-16(15-9-6-5-7-10-15)14-17(24-21(19)31-22)18-11-8-13-29-18/h1,3-4,7-10,13-14H,2,5-6,11-12,24H2;5-11,13-14H,3-4,12H2,1-2H3,(H,25,26).
What are the key properties of (3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone;methyl N-(2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-yl)carbamoperoxoate?
(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone;methyl N-(2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-yl)carbamoperoxoate has a molecular weight of 890.22 g/mol, XLogP of 13.59, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone;methyl N-(2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-yl)carbamoperoxoate is sourced from PubChem (CID 156837698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).