N-(dimethylcarbamoyl)-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C25H33N5O5S2 — CID 3467884

IUPACN-(dimethylcarbamoyl)-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)NC(=O)N(C)C)C1
InChIInChI=1S/C25H33N5O5S2/c1-16(2)29-14-11-19-20(15-29)36-24(21(19)23(32)27-25(33)28(3)4)26-22(31)17-7-9-18(10-8-17)37(34,35)30-12-5-6-13-30/h7-10,16H,5-6,11-15H2,1-4H3,(H,26,31)(H,27,32,33)
InChIKeyMSDCQPHXOBFHHN-UHFFFAOYSA-N
MW547.70 g/mol
LogP2.96
Rot. Bonds6

About N-(dimethylcarbamoyl)-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

N-(dimethylcarbamoyl)-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 3467884) has the molecular formula C25H33N5O5S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-(dimethylcarbamoyl)-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(dimethylcarbamoyl)-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID3467884
Molecular FormulaC25H33N5O5S2
Molecular Weight547.70 g/mol
Exact Mass547.19
IUPAC NameN-(dimethylcarbamoyl)-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)NC(=O)N(C)C)C1
InChIInChI=1S/C25H33N5O5S2/c1-16(2)29-14-11-19-20(15-29)36-24(21(19)23(32)27-25(33)28(3)4)26-22(31)17-7-9-18(10-8-17)37(34,35)30-12-5-6-13-30/h7-10,16H,5-6,11-15H2,1-4H3,(H,26,31)(H,27,32,33)
InChIKeyMSDCQPHXOBFHHN-UHFFFAOYSA-N
XLogP2.96
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4107055
N,N-dimethyl-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951523
2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-carbamoyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3495907
6-acetyl-2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3335123
2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N,N-diethyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951564
N,N-diethyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951551
2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3713977
2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4181548
methyl N-[2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 5113342
4-morpholin-4-ylsulfonyl-N-[3-(piperidine-1-carbonyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 23762100
N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4586001
ethyl N-[2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 4059021

Frequently Asked Questions

What is the IUPAC name of N-(dimethylcarbamoyl)-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of N-(dimethylcarbamoyl)-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 3467884) is N-(dimethylcarbamoyl)-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for N-(dimethylcarbamoyl)-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for N-(dimethylcarbamoyl)-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)NC(=O)N(C)C)C1.
What is the InChIKey of N-(dimethylcarbamoyl)-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is MSDCQPHXOBFHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5S2/c1-16(2)29-14-11-19-20(15-29)36-24(21(19)23(32)27-25(33)28(3)4)26-22(31)17-7-9-18(10-8-17)37(34,35)30-12-5-6-13-30/h7-10,16H,5-6,11-15H2,1-4H3,(H,26,31)(H,27,32,33).
What are the key properties of N-(dimethylcarbamoyl)-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
N-(dimethylcarbamoyl)-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 547.70 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylcarbamoyl)-6-propan-2-yl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 3467884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).