1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea

C20H20ClN5O3S2 — CID 167082193

IUPAC1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2scc3c2CN([C@H]2CCCC(=O)NC2=O)C3=O)nc1Cl
InChIInChI=1S/C20H20ClN5O3S2/c1-10-5-6-15(23-17(10)21)24-20(30)22-7-14-11-8-26(19(29)12(11)9-31-14)13-3-2-4-16(27)25-18(13)28/h5-6,9,13H,2-4,7-8H2,1H3,(H,25,27,28)(H2,22,23,24,30)/t13-/m0/s1
InChIKeyRZMXBNYFPJAMKJ-ZDUSSCGKSA-N
MW478.00 g/mol
LogP2.74
Rot. Bonds4

About 1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea

1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea (PubChem CID 167082193) has the molecular formula C20H20ClN5O3S2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea
PubChem CID167082193
Molecular FormulaC20H20ClN5O3S2
Molecular Weight478.00 g/mol
Exact Mass477.07
IUPAC Name1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2scc3c2CN([C@H]2CCCC(=O)NC2=O)C3=O)nc1Cl
InChIInChI=1S/C20H20ClN5O3S2/c1-10-5-6-15(23-17(10)21)24-20(30)22-7-14-11-8-26(19(29)12(11)9-31-14)13-3-2-4-16(27)25-18(13)28/h5-6,9,13H,2-4,7-8H2,1H3,(H,25,27,28)(H2,22,23,24,30)/t13-/m0/s1
InChIKeyRZMXBNYFPJAMKJ-ZDUSSCGKSA-N
XLogP2.74
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 158675179
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
CID 155761911
2-(4-chlorophenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-2-oxoacetamide
CID 155316321
1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 155316217
methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate
CID 155316197
1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 157281454
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-2-(4-hydroxyphenyl)-2-oxoacetamide
CID 155316294
(3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione
CID 155467635
1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 155316163
3-[3-[[(4-tert-butylphenyl)sulfanylamino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 155354867
1-(4-tert-butylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]cyclopropane-1-carboxamide
CID 155316158
1-(5-chloro-2,4-dimethylphenyl)-3-[[5-(6-methylidene-2-oxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 158981700

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea?
The IUPAC name of 1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea (CID 167082193) is 1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea.
What is the SMILES notation for 1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea?
The canonical SMILES for 1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea is Cc1ccc(NC(=S)NCc2scc3c2CN([C@H]2CCCC(=O)NC2=O)C3=O)nc1Cl.
What is the InChIKey of 1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea?
The InChIKey is RZMXBNYFPJAMKJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClN5O3S2/c1-10-5-6-15(23-17(10)21)24-20(30)22-7-14-11-8-26(19(29)12(11)9-31-14)13-3-2-4-16(27)25-18(13)28/h5-6,9,13H,2-4,7-8H2,1H3,(H,25,27,28)(H2,22,23,24,30)/t13-/m0/s1.
What are the key properties of 1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea?
1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea has a molecular weight of 478.00 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea is sourced from PubChem (CID 167082193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).