propan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C26H29N3O4S — CID 35274131

IUPACpropan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C26H29N3O4S/c1-14(2)33-26(32)22-16(4)23(27-17(22)5)24(30)28-20-8-6-7-19(15(20)3)25(31)29-11-9-21-18(13-29)10-12-34-21/h6-8,10,12,14,27H,9,11,13H2,1-5H3,(H,28,30)
InChIKeyQPFWMPMLUURYDU-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.02
Rot. Bonds5

About propan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 35274131) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is propan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID35274131
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Namepropan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C26H29N3O4S/c1-14(2)33-26(32)22-16(4)23(27-17(22)5)24(30)28-20-8-6-7-19(15(20)3)25(31)29-11-9-21-18(13-29)10-12-34-21/h6-8,10,12,14,27H,9,11,13H2,1-5H3,(H,28,30)
InChIKeyQPFWMPMLUURYDU-UHFFFAOYSA-N
XLogP5.02
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 56807710
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-2-methylsulfanylpropanamide
CID 43078160
4-chloro-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]benzamide
CID 46542148
5-chloro-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-2-methoxybenzamide
CID 33297612
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-5-methylpyrazine-2-carboxamide
CID 33298248
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea
CID 71895876
3-acetamido-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]benzamide
CID 33301260
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-2-(2,3-dimethylphenoxy)propanamide
CID 43078158
3-amino-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]propanamide;hydrochloride
CID 119278974
propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9399113
ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate
CID 33303189
1-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17465401

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 35274131) is propan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is QPFWMPMLUURYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-14(2)33-26(32)22-16(4)23(27-17(22)5)24(30)28-20-8-6-7-19(15(20)3)25(31)29-11-9-21-18(13-29)10-12-34-21/h6-8,10,12,14,27H,9,11,13H2,1-5H3,(H,28,30).
What are the key properties of propan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 35274131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).