1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea

C27H34N4O3S — CID 92689151

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea
SMILESCC(C)CC[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)c1c(-n2cccc2)sc2c1CCN(C)C2
InChIInChI=1S/C27H34N4O3S/c1-18(2)6-8-21(29-27(32)28-19-7-9-22-23(16-19)34-15-14-33-22)25-20-10-13-30(3)17-24(20)35-26(25)31-11-4-5-12-31/h4-5,7,9,11-12,16,18,21H,6,8,10,13-15,17H2,1-3H3,(H2,28,29,32)/t21-/m0/s1
InChIKeyVJGABLCCOSXGIA-NRFANRHFSA-N
MW494.66 g/mol
LogP5.60
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea (PubChem CID 92689151) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea
PubChem CID92689151
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea
SMILESCC(C)CC[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)c1c(-n2cccc2)sc2c1CCN(C)C2
InChIInChI=1S/C27H34N4O3S/c1-18(2)6-8-21(29-27(32)28-19-7-9-22-23(16-19)34-15-14-33-22)25-20-10-13-30(3)17-24(20)35-26(25)31-11-4-5-12-31/h4-5,7,9,11-12,16,18,21H,6,8,10,13-15,17H2,1-3H3,(H2,28,29,32)/t21-/m0/s1
InChIKeyVJGABLCCOSXGIA-NRFANRHFSA-N
XLogP5.60
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea with MolForge

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Related Compounds

1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea
CID 92689167
ethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate
CID 20907808
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrol-1-ylbenzamide
CID 27649854
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
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 87008854
1-(1,3-benzodioxol-5-yl)-3-[1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea
CID 91813586
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-hydroxypropanoic acid
CID 80753547
4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
CID 81066358
1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 17182454
4-N-butan-2-yl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,4-dicarboxamide
CID 109044179
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 28934755
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrol-1-ylacetamide
CID 110688633

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea (CID 92689151) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea is CC(C)CC[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)c1c(-n2cccc2)sc2c1CCN(C)C2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea?
The InChIKey is VJGABLCCOSXGIA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-18(2)6-8-21(29-27(32)28-19-7-9-22-23(16-19)34-15-14-33-22)25-20-10-13-30(3)17-24(20)35-26(25)31-11-4-5-12-31/h4-5,7,9,11-12,16,18,21H,6,8,10,13-15,17H2,1-3H3,(H2,28,29,32)/t21-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea has a molecular weight of 494.66 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea is sourced from PubChem (CID 92689151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).