1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea

C20H25F3N4OS — CID 138564919

IUPAC1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea
SMILESCc1c(NC(=O)NCc2c(C(F)(F)F)[nH]c3c2CCN(C)C3)sc2c1CCCC2
InChIInChI=1S/C20H25F3N4OS/c1-11-12-5-3-4-6-16(12)29-18(11)26-19(28)24-9-14-13-7-8-27(2)10-15(13)25-17(14)20(21,22)23/h25H,3-10H2,1-2H3,(H2,24,26,28)
InChIKeyCGZXLMWUSGBADX-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.59
Rot. Bonds3

About 1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea

1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea (PubChem CID 138564919) has the molecular formula C20H25F3N4OS and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea
PubChem CID138564919
Molecular FormulaC20H25F3N4OS
Molecular Weight426.51 g/mol
Exact Mass426.17
IUPAC Name1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea
SMILESCc1c(NC(=O)NCc2c(C(F)(F)F)[nH]c3c2CCN(C)C3)sc2c1CCCC2
InChIInChI=1S/C20H25F3N4OS/c1-11-12-5-3-4-6-16(12)29-18(11)26-19(28)24-9-14-13-7-8-27(2)10-15(13)25-17(14)20(21,22)23/h25H,3-10H2,1-2H3,(H2,24,26,28)
InChIKeyCGZXLMWUSGBADX-UHFFFAOYSA-N
XLogP4.59
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea with MolForge

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Related Compounds

tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 126577268
tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 126577265
methyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577189
tert-butyl 2-[[6-(2-hydroxyethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577324
ethyl 2-[(6-ethyl-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577144
1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea
CID 126577099
ethyl 2-[(2-bromo-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 123445373
1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 20907725
tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462166
2-amino-2-methyl-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide;hydrochloride
CID 119803433
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
2-(cyclopropylmethylamino)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 119803404

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea?
The IUPAC name of 1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea (CID 138564919) is 1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea.
What is the SMILES notation for 1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea?
The canonical SMILES for 1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea is Cc1c(NC(=O)NCc2c(C(F)(F)F)[nH]c3c2CCN(C)C3)sc2c1CCCC2.
What is the InChIKey of 1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea?
The InChIKey is CGZXLMWUSGBADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4OS/c1-11-12-5-3-4-6-16(12)29-18(11)26-19(28)24-9-14-13-7-8-27(2)10-15(13)25-17(14)20(21,22)23/h25H,3-10H2,1-2H3,(H2,24,26,28).
What are the key properties of 1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea?
1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea has a molecular weight of 426.51 g/mol, XLogP of 4.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea is sourced from PubChem (CID 138564919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).