ethyl 4-[4-[[3-(dipropylcarbamoyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C29H41N5O6S2 — CID 43951304

IUPACethyl 4-[4-[[3-(dipropylcarbamoyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCCN(CCC)C(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C29H41N5O6S2/c1-5-13-32(14-6-2)28(36)25-23-12-15-31(4)20-24(23)41-27(25)30-26(35)21-8-10-22(11-9-21)42(38,39)34-18-16-33(17-19-34)29(37)40-7-3/h8-11H,5-7,12-20H2,1-4H3,(H,30,35)
InChIKeyFCQBHIBXKXMDKG-UHFFFAOYSA-N
MW619.81 g/mol
LogP3.71
Rot. Bonds10

About ethyl 4-[4-[[3-(dipropylcarbamoyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[[3-(dipropylcarbamoyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 43951304) has the molecular formula C29H41N5O6S2 and a molecular weight of 619.81 g/mol. Its IUPAC name is ethyl 4-[4-[[3-(dipropylcarbamoyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[3-(dipropylcarbamoyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID43951304
Molecular FormulaC29H41N5O6S2
Molecular Weight619.81 g/mol
Exact Mass619.25
IUPAC Nameethyl 4-[4-[[3-(dipropylcarbamoyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCCN(CCC)C(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C29H41N5O6S2/c1-5-13-32(14-6-2)28(36)25-23-12-15-31(4)20-24(23)41-27(25)30-26(35)21-8-10-22(11-9-21)42(38,39)34-18-16-33(17-19-34)29(37)40-7-3/h8-11H,5-7,12-20H2,1-4H3,(H,30,35)
InChIKeyFCQBHIBXKXMDKG-UHFFFAOYSA-N
XLogP3.71
TPSA119.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.81
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[4-[(3-carbamoyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
CID 16806265
ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43951903
N,N-diethyl-6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951267
ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-3-(dipropylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43951889
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43951856
ethyl 3-carbamoyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3513287
2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-N,N-diethyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951273
ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5123499
ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3640440
ethyl 6-methyl-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989541
6-benzyl-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-N,N-dipropyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951680
ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 43951370

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[3-(dipropylcarbamoyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[3-(dipropylcarbamoyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 43951304) is ethyl 4-[4-[[3-(dipropylcarbamoyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[3-(dipropylcarbamoyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[3-(dipropylcarbamoyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCCN(CCC)C(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2c1CCN(C)C2.
What is the InChIKey of ethyl 4-[4-[[3-(dipropylcarbamoyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is FCQBHIBXKXMDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O6S2/c1-5-13-32(14-6-2)28(36)25-23-12-15-31(4)20-24(23)41-27(25)30-26(35)21-8-10-22(11-9-21)42(38,39)34-18-16-33(17-19-34)29(37)40-7-3/h8-11H,5-7,12-20H2,1-4H3,(H,30,35).
What are the key properties of ethyl 4-[4-[[3-(dipropylcarbamoyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[[3-(dipropylcarbamoyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 619.81 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[3-(dipropylcarbamoyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 43951304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).