CID 143741439

C32H32FN4O4S+ — CID 143741439

IUPAC—
SMILESCc1cc(F)ccc1[SH+](=O)C1(c2cc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C32H31FN4O4S/c1-21-18-24(33)10-13-27(21)42(39)32(14-15-32)28-19-29(37-16-17-40-20-22(37)2)36-30(35-28)23-8-11-25(12-9-23)34-31(38)41-26-6-4-3-5-7-26/h3-13,18-19,22H,14-17,20H2,1-2H3,(H,34,38)/p+1/t22-,42?/m0/s1
InChIKeyRMWSPSDZVOHCTD-RJEKAADTSA-O
MW587.70 g/mol
LogP6.17
Rot. Bonds7

About CID 143741439

CID 143741439 (PubChem CID 143741439) has the molecular formula C32H32FN4O4S+ and a molecular weight of 587.70 g/mol.

Molecular Properties

Compound NameCID 143741439
PubChem CID143741439
Molecular FormulaC32H32FN4O4S+
Molecular Weight587.70 g/mol
Exact Mass587.21
IUPAC Name—
SMILESCc1cc(F)ccc1[SH+](=O)C1(c2cc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C32H31FN4O4S/c1-21-18-24(33)10-13-27(21)42(39)32(14-15-32)28-19-29(37-16-17-40-20-22(37)2)36-30(35-28)23-8-11-25(12-9-23)34-31(38)41-26-6-4-3-5-7-26/h3-13,18-19,22H,14-17,20H2,1-2H3,(H,34,38)/p+1/t22-,42?/m0/s1
InChIKeyRMWSPSDZVOHCTD-RJEKAADTSA-O
XLogP6.17
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[1-[(4-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]cyclopropyl]pyrimidin-2-yl]phenyl]carbamate
CID 147208224
phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate
CID 76561499
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-propan-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
CID 59380011
phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
CID 59380129
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
CID 59379977
[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68954130
[4-[4-[1-(2,6-difluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68951133
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate
CID 59379904
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[2-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]carbamate
CID 59380094
1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 68842410
1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 87596499
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 59380116

Frequently Asked Questions

What is the IUPAC name of CID 143741439?
The IUPAC name of CID 143741439 (CID 143741439) is not available.
What is the SMILES notation for CID 143741439?
The canonical SMILES for CID 143741439 is Cc1cc(F)ccc1[SH+](=O)C1(c2cc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Oc4ccccc4)cc3)n2)CC1.
What is the InChIKey of CID 143741439?
The InChIKey is RMWSPSDZVOHCTD-RJEKAADTSA-O. The full InChI is InChI=1S/C32H31FN4O4S/c1-21-18-24(33)10-13-27(21)42(39)32(14-15-32)28-19-29(37-16-17-40-20-22(37)2)36-30(35-28)23-8-11-25(12-9-23)34-31(38)41-26-6-4-3-5-7-26/h3-13,18-19,22H,14-17,20H2,1-2H3,(H,34,38)/p+1/t22-,42?/m0/s1.
What are the key properties of CID 143741439?
CID 143741439 has a molecular weight of 587.70 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143741439 is sourced from PubChem (CID 143741439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).