1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea

C17H17Cl2N3O2S — CID 27522147

IUPAC1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea
SMILESC[C@@H]1CCc2c(C(=O)NNC(=O)Nc3ccc(Cl)cc3Cl)csc2C1
InChIInChI=1S/C17H17Cl2N3O2S/c1-9-2-4-11-12(8-25-15(11)6-9)16(23)21-22-17(24)20-14-5-3-10(18)7-13(14)19/h3,5,7-9H,2,4,6H2,1H3,(H,21,23)(H2,20,22,24)/t9-/m1/s1
InChIKeyDHUKQWSSTMDVDU-SECBINFHSA-N
MW398.32 g/mol
LogP4.65
Rot. Bonds2

About 1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea

1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea (PubChem CID 27522147) has the molecular formula C17H17Cl2N3O2S and a molecular weight of 398.32 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea
PubChem CID27522147
Molecular FormulaC17H17Cl2N3O2S
Molecular Weight398.32 g/mol
Exact Mass397.04
IUPAC Name1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea
SMILESC[C@@H]1CCc2c(C(=O)NNC(=O)Nc3ccc(Cl)cc3Cl)csc2C1
InChIInChI=1S/C17H17Cl2N3O2S/c1-9-2-4-11-12(8-25-15(11)6-9)16(23)21-22-17(24)20-14-5-3-10(18)7-13(14)19/h3,5,7-9H,2,4,6H2,1H3,(H,21,23)(H2,20,22,24)/t9-/m1/s1
InChIKeyDHUKQWSSTMDVDU-SECBINFHSA-N
XLogP4.65
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea with MolForge

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4554734
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3661346
(6R)-N-(3-acetylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146391
(6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 942776
1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea
CID 17373397
(6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 945530
N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 113238614
(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307
6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881803
N-(3-fluorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2960348
N-(4-hydroxycyclohexyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43389642
N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 79194597

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea (CID 27522147) is 1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea is C[C@@H]1CCc2c(C(=O)NNC(=O)Nc3ccc(Cl)cc3Cl)csc2C1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea?
The InChIKey is DHUKQWSSTMDVDU-SECBINFHSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2S/c1-9-2-4-11-12(8-25-15(11)6-9)16(23)21-22-17(24)20-14-5-3-10(18)7-13(14)19/h3,5,7-9H,2,4,6H2,1H3,(H,21,23)(H2,20,22,24)/t9-/m1/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea?
1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea has a molecular weight of 398.32 g/mol, XLogP of 4.65, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea is sourced from PubChem (CID 27522147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).