1-[(2S)-1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea

C28H21Cl2N5O3S — CID 87727160

IUPAC1-[(2S)-1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea
SMILESO=C(NNC(=S)N[C@@H](Cc1ccc(Cl)cc1Cl)CN1C(=O)c2ccccc2C1=O)c1ccc2cnccc2c1
InChIInChI=1S/C28H21Cl2N5O3S/c29-20-8-7-17(24(30)13-20)12-21(15-35-26(37)22-3-1-2-4-23(22)27(35)38)32-28(39)34-33-25(36)18-5-6-19-14-31-10-9-16(19)11-18/h1-11,13-14,21H,12,15H2,(H,33,36)(H2,32,34,39)/t21-/m0/s1
InChIKeyKKVZVDLGGQDHKH-NRFANRHFSA-N
MW578.48 g/mol
LogP4.56
Rot. Bonds6

About 1-[(2S)-1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea

1-[(2S)-1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea (PubChem CID 87727160) has the molecular formula C28H21Cl2N5O3S and a molecular weight of 578.48 g/mol. Its IUPAC name is 1-[(2S)-1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea.

Molecular Properties

Compound Name1-[(2S)-1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea
PubChem CID87727160
Molecular FormulaC28H21Cl2N5O3S
Molecular Weight578.48 g/mol
Exact Mass577.07
IUPAC Name1-[(2S)-1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea
SMILESO=C(NNC(=S)N[C@@H](Cc1ccc(Cl)cc1Cl)CN1C(=O)c2ccccc2C1=O)c1ccc2cnccc2c1
InChIInChI=1S/C28H21Cl2N5O3S/c29-20-8-7-17(24(30)13-20)12-21(15-35-26(37)22-3-1-2-4-23(22)27(35)38)32-28(39)34-33-25(36)18-5-6-19-14-31-10-9-16(19)11-18/h1-11,13-14,21H,12,15H2,(H,33,36)(H2,32,34,39)/t21-/m0/s1
InChIKeyKKVZVDLGGQDHKH-NRFANRHFSA-N
XLogP4.56
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.48
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea?
The IUPAC name of 1-[(2S)-1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea (CID 87727160) is 1-[(2S)-1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea.
What is the SMILES notation for 1-[(2S)-1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea?
The canonical SMILES for 1-[(2S)-1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea is O=C(NNC(=S)N[C@@H](Cc1ccc(Cl)cc1Cl)CN1C(=O)c2ccccc2C1=O)c1ccc2cnccc2c1.
What is the InChIKey of 1-[(2S)-1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea?
The InChIKey is KKVZVDLGGQDHKH-NRFANRHFSA-N. The full InChI is InChI=1S/C28H21Cl2N5O3S/c29-20-8-7-17(24(30)13-20)12-21(15-35-26(37)22-3-1-2-4-23(22)27(35)38)32-28(39)34-33-25(36)18-5-6-19-14-31-10-9-16(19)11-18/h1-11,13-14,21H,12,15H2,(H,33,36)(H2,32,34,39)/t21-/m0/s1.
What are the key properties of 1-[(2S)-1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea?
1-[(2S)-1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea has a molecular weight of 578.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea is sourced from PubChem (CID 87727160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).