[4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea

C23H32N4O2S — CID 16727121

IUPAC[4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea
SMILESCN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3csc(NC(N)=O)n3)CC[C@@H]12
InChIInChI=1S/C23H32N4O2S/c1-22-10-8-15-13(4-7-18-23(15,2)11-9-19(28)27(18)3)14(22)5-6-16(22)17-12-30-21(25-17)26-20(24)29/h9,11-16,18H,4-8,10H2,1-3H3,(H3,24,25,26,29)/t13-,14-,15-,16?,18?,22-,23+/m0/s1
InChIKeyKBEMXERFPWJRFQ-ZGXGWQHNSA-N
MW428.60 g/mol
LogP4.36
Rot. Bonds2

About [4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea

[4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea (PubChem CID 16727121) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is [4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name[4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea
PubChem CID16727121
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name[4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea
SMILESCN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3csc(NC(N)=O)n3)CC[C@@H]12
InChIInChI=1S/C23H32N4O2S/c1-22-10-8-15-13(4-7-18-23(15,2)11-9-19(28)27(18)3)14(22)5-6-16(22)17-12-30-21(25-17)26-20(24)29/h9,11-16,18H,4-8,10H2,1-3H3,(H3,24,25,26,29)/t13-,14-,15-,16?,18?,22-,23+/m0/s1
InChIKeyKBEMXERFPWJRFQ-ZGXGWQHNSA-N
XLogP4.36
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea?
The IUPAC name of [4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea (CID 16727121) is [4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for [4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for [4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea is CN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3csc(NC(N)=O)n3)CC[C@@H]12.
What is the InChIKey of [4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea?
The InChIKey is KBEMXERFPWJRFQ-ZGXGWQHNSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-22-10-8-15-13(4-7-18-23(15,2)11-9-19(28)27(18)3)14(22)5-6-16(22)17-12-30-21(25-17)26-20(24)29/h9,11-16,18H,4-8,10H2,1-3H3,(H3,24,25,26,29)/t13-,14-,15-,16?,18?,22-,23+/m0/s1.
What are the key properties of [4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea?
[4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea has a molecular weight of 428.60 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 16727121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).