1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea

C26H31ClN4O2S — CID 11713042

IUPAC1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCCN(c2cccc3c2OCC3)CC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C26H31ClN4O2S/c27-23-20-8-1-2-10-22(20)34-25(23)31(26(28)32)15-4-3-12-29-13-6-14-30(17-16-29)21-9-5-7-19-11-18-33-24(19)21/h1-2,5,7-10H,3-4,6,11-18H2,(H2,28,32)
InChIKeyWGYSLKNVDNIGPE-UHFFFAOYSA-N
MW499.08 g/mol
LogP5.37
Rot. Bonds7

About 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea

1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea (PubChem CID 11713042) has the molecular formula C26H31ClN4O2S and a molecular weight of 499.08 g/mol. Its IUPAC name is 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea
PubChem CID11713042
Molecular FormulaC26H31ClN4O2S
Molecular Weight499.08 g/mol
Exact Mass498.19
IUPAC Name1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCCN(c2cccc3c2OCC3)CC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C26H31ClN4O2S/c27-23-20-8-1-2-10-22(20)34-25(23)31(26(28)32)15-4-3-12-29-13-6-14-30(17-16-29)21-9-5-7-19-11-18-33-24(19)21/h1-2,5,7-10H,3-4,6,11-18H2,(H2,28,32)
InChIKeyWGYSLKNVDNIGPE-UHFFFAOYSA-N
XLogP5.37
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea?
The IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea (CID 11713042) is 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea.
What is the SMILES notation for 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea?
The canonical SMILES for 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea is NC(=O)N(CCCCN1CCCN(c2cccc3c2OCC3)CC1)c1sc2ccccc2c1Cl.
What is the InChIKey of 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea?
The InChIKey is WGYSLKNVDNIGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2S/c27-23-20-8-1-2-10-22(20)34-25(23)31(26(28)32)15-4-3-12-29-13-6-14-30(17-16-29)21-9-5-7-19-11-18-33-24(19)21/h1-2,5,7-10H,3-4,6,11-18H2,(H2,28,32).
What are the key properties of 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea?
1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea has a molecular weight of 499.08 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea is sourced from PubChem (CID 11713042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).