ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H28N4O3S2 — CID 118462115

IUPACethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCNC3)sc2c1CCCC2
InChIInChI=1S/C24H28N4O3S2/c1-2-31-23(29)20-16-7-3-4-8-18(16)32-21(20)27-24(30)26-13-17-15-9-10-25-14-19(15)33-22(17)28-11-5-6-12-28/h5-6,11-12,25H,2-4,7-10,13-14H2,1H3,(H2,26,27,30)
InChIKeyFFERLTPYEWBHBK-UHFFFAOYSA-N
MW484.65 g/mol
LogP4.62
Rot. Bonds6

About ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 118462115) has the molecular formula C24H28N4O3S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID118462115
Molecular FormulaC24H28N4O3S2
Molecular Weight484.65 g/mol
Exact Mass484.16
IUPAC Nameethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCNC3)sc2c1CCCC2
InChIInChI=1S/C24H28N4O3S2/c1-2-31-23(29)20-16-7-3-4-8-18(16)32-21(20)27-24(30)26-13-17-15-9-10-25-14-19(15)33-22(17)28-11-5-6-12-28/h5-6,11-12,25H,2-4,7-10,13-14H2,1H3,(H2,26,27,30)
InChIKeyFFERLTPYEWBHBK-UHFFFAOYSA-N
XLogP4.62
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 118462195
4-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-3-methyl-5-pyrrol-1-ylthiophene-2-carboxylic acid
CID 123324792
ethyl 2-[[2-(furan-3-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 118462221
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea
CID 126577287
ethyl 2-[[2-oxo-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 118462185
ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate
CID 118462304
ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 118462177
ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577170
tert-butyl 2-[(6-prop-2-enyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577302
propan-2-yl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577158
tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 126577231
tert-butyl 2-[(2-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 126577294

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 118462115) is ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCNC3)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FFERLTPYEWBHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S2/c1-2-31-23(29)20-16-7-3-4-8-18(16)32-21(20)27-24(30)26-13-17-15-9-10-25-14-19(15)33-22(17)28-11-5-6-12-28/h5-6,11-12,25H,2-4,7-10,13-14H2,1H3,(H2,26,27,30).
What are the key properties of ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 484.65 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 118462115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).