1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea

C21H29N3O2S — CID 137497943

IUPAC1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
SMILESCOc1ccc2c(c1)CC(CNC(=O)N[C@@H](C)Cc1ccsc1)(N(C)C)C2
InChIInChI=1S/C21H29N3O2S/c1-15(9-16-7-8-27-13-16)23-20(25)22-14-21(24(2)3)11-17-5-6-19(26-4)10-18(17)12-21/h5-8,10,13,15H,9,11-12,14H2,1-4H3,(H2,22,23,25)/t15-,21?/m0/s1
InChIKeyDJUIFNAYEJNRGV-ZDGMYTEDSA-N
MW387.55 g/mol
LogP3.09
Rot. Bonds7

About 1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea

1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea (PubChem CID 137497943) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
PubChem CID137497943
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
SMILESCOc1ccc2c(c1)CC(CNC(=O)N[C@@H](C)Cc1ccsc1)(N(C)C)C2
InChIInChI=1S/C21H29N3O2S/c1-15(9-16-7-8-27-13-16)23-20(25)22-14-21(24(2)3)11-17-5-6-19(26-4)10-18(17)12-21/h5-8,10,13,15H,9,11-12,14H2,1-4H3,(H2,22,23,25)/t15-,21?/m0/s1
InChIKeyDJUIFNAYEJNRGV-ZDGMYTEDSA-N
XLogP3.09
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea
CID 137497942
1-[[2-(dimethylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-(dimethylamino)-5-hydroxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 162227708
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
CID 95768876
1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 160630879
2-hydroxy-3-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 66165511
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 97157179
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 96518518
N-methyl-N-propan-2-yl-2-(1-thiophen-3-ylpropan-2-ylamino)acetamide
CID 54953332
2-[[2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61475979
N-(4-methoxyphenyl)-2-(1-thiophen-3-ylpropan-2-ylamino)acetamide
CID 61473826
2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65223500
(2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 107838978

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?
The IUPAC name of 1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea (CID 137497943) is 1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea.
What is the SMILES notation for 1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?
The canonical SMILES for 1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea is COc1ccc2c(c1)CC(CNC(=O)N[C@@H](C)Cc1ccsc1)(N(C)C)C2.
What is the InChIKey of 1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?
The InChIKey is DJUIFNAYEJNRGV-ZDGMYTEDSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-15(9-16-7-8-27-13-16)23-20(25)22-14-21(24(2)3)11-17-5-6-19(26-4)10-18(17)12-21/h5-8,10,13,15H,9,11-12,14H2,1-4H3,(H2,22,23,25)/t15-,21?/m0/s1.
What are the key properties of 1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?
1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea has a molecular weight of 387.55 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea is sourced from PubChem (CID 137497943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).