N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide

C22H24FN3O2S2 — CID 134013801

IUPACN-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide
SMILESCc1sc2nc(CSC(C)C(=O)N(Cc3ccccc3F)C3CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H24FN3O2S2/c1-12-13(2)30-21-19(12)20(27)24-18(25-21)11-29-14(3)22(28)26(16-8-9-16)10-15-6-4-5-7-17(15)23/h4-7,14,16H,8-11H2,1-3H3,(H,24,25,27)
InChIKeyMQFCIMSBIODYGD-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.55
Rot. Bonds7

About N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide

N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide (PubChem CID 134013801) has the molecular formula C22H24FN3O2S2 and a molecular weight of 445.59 g/mol. Its IUPAC name is N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide
PubChem CID134013801
Molecular FormulaC22H24FN3O2S2
Molecular Weight445.59 g/mol
Exact Mass445.13
IUPAC NameN-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide
SMILESCc1sc2nc(CSC(C)C(=O)N(Cc3ccccc3F)C3CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H24FN3O2S2/c1-12-13(2)30-21-19(12)20(27)24-18(25-21)11-29-14(3)22(28)26(16-8-9-16)10-15-6-4-5-7-17(15)23/h4-7,14,16H,8-11H2,1-3H3,(H,24,25,27)
InChIKeyMQFCIMSBIODYGD-UHFFFAOYSA-N
XLogP4.55
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 55579757
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N,N-dimethylpropanamide
CID 46652400
N-(1-cyclopropylethyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 24688288
(2S)-N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 7247195
N-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
CID 42989349
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide
CID 42905090
2-[(2-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16571571
N-(2-aminophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 119422290
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
CID 18126252
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 24542133
(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 41071620

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide?
The IUPAC name of N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide (CID 134013801) is N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide.
What is the SMILES notation for N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide?
The canonical SMILES for N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide is Cc1sc2nc(CSC(C)C(=O)N(Cc3ccccc3F)C3CC3)[nH]c(=O)c2c1C.
What is the InChIKey of N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide?
The InChIKey is MQFCIMSBIODYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S2/c1-12-13(2)30-21-19(12)20(27)24-18(25-21)11-29-14(3)22(28)26(16-8-9-16)10-15-6-4-5-7-17(15)23/h4-7,14,16H,8-11H2,1-3H3,(H,24,25,27).
What are the key properties of N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide?
N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide has a molecular weight of 445.59 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 134013801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).