1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea

C17H22N4O3S — CID 128689506

IUPAC1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea
SMILESCC1CC(NC(=O)N[C@H]2c3sccc3OC(C)(C)[C@@H]2O)c2nccn21
InChIInChI=1S/C17H22N4O3S/c1-9-8-10(15-18-5-6-21(9)15)19-16(23)20-12-13-11(4-7-25-13)24-17(2,3)14(12)22/h4-7,9-10,12,14,22H,8H2,1-3H3,(H2,19,20,23)/t9?,10?,12-,14+/m0/s1
InChIKeyPRTCUIGELCSEFZ-KHMPSPKTSA-N
MW362.46 g/mol
LogP2.52
Rot. Bonds2

About 1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea

1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea (PubChem CID 128689506) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea.

Molecular Properties

Compound Name1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea
PubChem CID128689506
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea
SMILESCC1CC(NC(=O)N[C@H]2c3sccc3OC(C)(C)[C@@H]2O)c2nccn21
InChIInChI=1S/C17H22N4O3S/c1-9-8-10(15-18-5-6-21(9)15)19-16(23)20-12-13-11(4-7-25-13)24-17(2,3)14(12)22/h4-7,9-10,12,14,22H,8H2,1-3H3,(H2,19,20,23)/t9?,10?,12-,14+/m0/s1
InChIKeyPRTCUIGELCSEFZ-KHMPSPKTSA-N
XLogP2.52
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea?
The IUPAC name of 1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea (CID 128689506) is 1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea.
What is the SMILES notation for 1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea?
The canonical SMILES for 1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea is CC1CC(NC(=O)N[C@H]2c3sccc3OC(C)(C)[C@@H]2O)c2nccn21.
What is the InChIKey of 1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea?
The InChIKey is PRTCUIGELCSEFZ-KHMPSPKTSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-9-8-10(15-18-5-6-21(9)15)19-16(23)20-12-13-11(4-7-25-13)24-17(2,3)14(12)22/h4-7,9-10,12,14,22H,8H2,1-3H3,(H2,19,20,23)/t9?,10?,12-,14+/m0/s1.
What are the key properties of 1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea?
1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea has a molecular weight of 362.46 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea is sourced from PubChem (CID 128689506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).