1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

C16H27N3O2S — CID 111454576

IUPAC1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)NCC(C)N1CCc2sccc2C1
InChIInChI=1S/C16H27N3O2S/c1-11(10-20)13(3)18-16(21)17-8-12(2)19-6-4-15-14(9-19)5-7-22-15/h5,7,11-13,20H,4,6,8-10H2,1-3H3,(H2,17,18,21)
InChIKeyMYKLOCVMJRNKOK-UHFFFAOYSA-N
MW325.48 g/mol
LogP1.81
Rot. Bonds6

About 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (PubChem CID 111454576) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
PubChem CID111454576
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)NCC(C)N1CCc2sccc2C1
InChIInChI=1S/C16H27N3O2S/c1-11(10-20)13(3)18-16(21)17-8-12(2)19-6-4-15-14(9-19)5-7-22-15/h5,7,11-13,20H,4,6,8-10H2,1-3H3,(H2,17,18,21)
InChIKeyMYKLOCVMJRNKOK-UHFFFAOYSA-N
XLogP1.81
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methoxyacetamide
CID 94095217
1-[(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(pyridin-3-ylmethyl)urea
CID 94027060
2-(4-aminophenyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]acetamide
CID 119856322
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-4-(methylamino)butanamide
CID 119856324
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-pyridin-3-ylethyl)urea
CID 51078480
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]naphthalene-1-carboxamide
CID 46449295
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea
CID 78860474
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111126538
N-[(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-5-ethylthiophene-2-carboxamide
CID 51729385
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 46400419
(3R)-N-[(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1,1-dioxothiolane-3-carboxamide
CID 94095233
2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-phenylpropanamide;dihydrochloride
CID 119856325

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (CID 111454576) is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is CC(CO)C(C)NC(=O)NCC(C)N1CCc2sccc2C1.
What is the InChIKey of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The InChIKey is MYKLOCVMJRNKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-11(10-20)13(3)18-16(21)17-8-12(2)19-6-4-15-14(9-19)5-7-22-15/h5,7,11-13,20H,4,6,8-10H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea has a molecular weight of 325.48 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is sourced from PubChem (CID 111454576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).