1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea

C23H29N3O2S — CID 135214090

IUPAC1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
SMILESC[C@H](Cc1csc2ccccc12)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C
InChIInChI=1S/C23H29N3O2S/c1-16(12-18-15-29-22-7-5-4-6-21(18)22)25-23(28)24-14-19(26(2)3)13-17-8-10-20(27)11-9-17/h4-11,15-16,19,27H,12-14H2,1-3H3,(H2,24,25,28)/t16-,19+/m1/s1
InChIKeyUNEDTCONTIZJRS-APWZRJJASA-N
MW411.57 g/mol
LogP4.01
Rot. Bonds8

About 1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea

1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea (PubChem CID 135214090) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
PubChem CID135214090
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
SMILESC[C@H](Cc1csc2ccccc12)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C
InChIInChI=1S/C23H29N3O2S/c1-16(12-18-15-29-22-7-5-4-6-21(18)22)25-23(28)24-14-19(26(2)3)13-17-8-10-20(27)11-9-17/h4-11,15-16,19,27H,12-14H2,1-3H3,(H2,24,25,28)/t16-,19+/m1/s1
InChIKeyUNEDTCONTIZJRS-APWZRJJASA-N
XLogP4.01
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
CID 145230144
1-[1-(1-benzothiophen-3-yl)propan-2-yl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 119106181
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea
CID 135214089
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea
CID 158793458
1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea
CID 175349535
1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea
CID 175356195
1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 175355629
1-N-[1-[1-(1-benzothiophen-3-yl)propan-2-ylamino]ethenyl]-2-N,2-N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)propane-1,2-diamine
CID 145230215
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-cyclopropylacetamide
CID 121023406
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-5-bromofuran-2-carboxamide
CID 121023395
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-methoxyacetamide
CID 121023374
N-[1-(1-benzothiophen-3-yl)propan-2-yl]furan-2-carboxamide
CID 119106138

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea?
The IUPAC name of 1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea (CID 135214090) is 1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea.
What is the SMILES notation for 1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea?
The canonical SMILES for 1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea is C[C@H](Cc1csc2ccccc12)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C.
What is the InChIKey of 1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea?
The InChIKey is UNEDTCONTIZJRS-APWZRJJASA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-16(12-18-15-29-22-7-5-4-6-21(18)22)25-23(28)24-14-19(26(2)3)13-17-8-10-20(27)11-9-17/h4-11,15-16,19,27H,12-14H2,1-3H3,(H2,24,25,28)/t16-,19+/m1/s1.
What are the key properties of 1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea?
1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea has a molecular weight of 411.57 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea is sourced from PubChem (CID 135214090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).