ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C29H31N3O9S2 — CID 3287713

IUPACethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc(Cc4ccc5c(c4)OCO5)c(C)c3C(=O)OC)cc2)CC1
InChIInChI=1S/C29H31N3O9S2/c1-4-39-29(35)31-11-13-32(14-12-31)43(36,37)21-8-6-20(7-9-21)26(33)30-27-25(28(34)38-3)18(2)24(42-27)16-19-5-10-22-23(15-19)41-17-40-22/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,30,33)
InChIKeyNQOKFEMUKHGCNS-UHFFFAOYSA-N
MW629.71 g/mol
LogP3.88
Rot. Bonds8

About ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 3287713) has the molecular formula C29H31N3O9S2 and a molecular weight of 629.71 g/mol. Its IUPAC name is ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID3287713
Molecular FormulaC29H31N3O9S2
Molecular Weight629.71 g/mol
Exact Mass629.15
IUPAC Nameethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc(Cc4ccc5c(c4)OCO5)c(C)c3C(=O)OC)cc2)CC1
InChIInChI=1S/C29H31N3O9S2/c1-4-39-29(35)31-11-13-32(14-12-31)43(36,37)21-8-6-20(7-9-21)26(33)30-27-25(28(34)38-3)18(2)24(42-27)16-19-5-10-22-23(15-19)41-17-40-22/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,30,33)
InChIKeyNQOKFEMUKHGCNS-UHFFFAOYSA-N
XLogP3.88
TPSA140.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.71
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 4583149
5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide
CID 23966286
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate
CID 4111420
ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
CID 2332752
6-O-ethyl 3-O-methyl 2-(1,3-benzodioxole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 40959593
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 5002057
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 4687357
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-oxochromene-2-carbonyl)amino]thiophene-3-carboxylate
CID 3269124
ethyl 4-[4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3567730
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 3287713) is ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc(Cc4ccc5c(c4)OCO5)c(C)c3C(=O)OC)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is NQOKFEMUKHGCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O9S2/c1-4-39-29(35)31-11-13-32(14-12-31)43(36,37)21-8-6-20(7-9-21)26(33)30-27-25(28(34)38-3)18(2)24(42-27)16-19-5-10-22-23(15-19)41-17-40-22/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,30,33).
What are the key properties of ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 629.71 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 3287713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).